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MMsINC code: MMs03263340

Type: Neutral
Formula: C₂₁H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(=O)Nc1ccc(\N=C\c2cccc(C)c2O)cc1

InChI:

InChI=1/C21H16Cl2N2O2/c1-13-3-2-4-14(20(13)26)12-24-16-6-8-17(9-7-16)25-21(27)18-10-5-15(22)11-19(18)23/h2-12,26H,1H3,(H,25,27)/b24-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.505 kcal/mol

Physical Properties
Molecular Weight: 399.277 g/mol	logS: -6.54671	SlogP: 6.01032	Reactive groups: 0

Topological Properties
Globularity: 0.0100498	Sterimol/B1: 2.66182	Sterimol/B2: 2.91959	Sterimol/B3: 3.07369
Sterimol/B4: 6.34018	Sterimol/L: 21.8261

Surface and Volume Properties
Accessible surface: 660.059	Positive charged surface: 323.618	Negative charged surface: 336.44	Volume: 358.25
Hydrophobic surface: 589.073	Hydrophilic surface: 70.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.